A molecular dynamics study on the liquid SbCl_5 and SbF_5 using force fields derived from quantum chemical calculations

摘要

The simple six-site intermolecular potential functions have been derived to reproduce the results from density functional theory calculations of the interaction energy for rigid SbF_5 and SbCl_5. These adjusted intermolecular potential parameters (force field parameters) were used in the molecular dynamics (MD) simulations of the liquids SbF_5 and SbCl_5 to obtain density, internal energy, enthalpy and radial distribution function (RDF) using Lennard-Jones potential at 1 atm. There is a good agreement between the values of density, heat capacity and RDF obtained from MD and those of experimental.